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3ntg

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{{STRUCTURE_3ntg| PDB=3ntg | SCENE= }}
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==Crystal structure of COX-2 with selective compound 23d-(R)==
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===Crystal structure of COX-2 with selective compound 23d-(R)===
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<StructureSection load='3ntg' size='340' side='right' caption='[[3ntg]], [[Resolution|resolution]] 2.19&Aring;' scene=''>
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{{ABSTRACT_PUBMED_20709553}}
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== Structural highlights ==
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<table><tr><td colspan='2'>[[3ntg]] is a 4 chain structure with sequence from [http://en.wikipedia.org/wiki/Mus_musculus Mus musculus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3NTG OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3NTG FirstGlance]. <br>
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</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=BOG:B-OCTYLGLUCOSIDE'>BOG</scene>, <scene name='pdbligand=D72:(2R)-6,8-DICHLORO-7-(2-METHYLPROPOXY)-2-(TRIFLUOROMETHYL)-2H-CHROMENE-3-CARBOXYLIC+ACID'>D72</scene>, <scene name='pdbligand=HEM:PROTOPORPHYRIN+IX+CONTAINING+FE'>HEM</scene>, <scene name='pdbligand=NAG:N-ACETYL-D-GLUCOSAMINE'>NAG</scene></td></tr>
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<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[1pxx|1pxx]], [[3ln1|3ln1]], [[3mqe|3mqe]], [[3ln0|3ln0]], [[3pgh|3pgh]]</td></tr>
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<tr id='gene'><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">Cox-2, Cox2, mCG_5001, Pghs-b, Ptgs2, Tis10 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=10090 Mus musculus])</td></tr>
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<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Prostaglandin-endoperoxide_synthase Prostaglandin-endoperoxide synthase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.14.99.1 1.14.99.1] </span></td></tr>
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<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3ntg FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3ntg OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3ntg RCSB], [http://www.ebi.ac.uk/pdbsum/3ntg PDBsum]</span></td></tr>
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</table>
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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In this Letter, we provide the structure-activity relationships, optimization of design, testing criteria, and human half-life data for a series of selective COX-2 inhibitors. During the course of our structure-based drug design efforts, we discovered two distinct binding modes within the COX-2 active site for differently substituted members of this class. The challenge of a undesirably long human half-life for the first clinical candidate 1t(1/2)=360h was addressed by multiple strategies, leading to the discovery of 29b-(S) (SC-75416) with t(1/2)=34h.
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==About this Structure==
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The novel benzopyran class of selective cyclooxygenase-2 inhibitors. Part 2: The second clinical candidate having a shorter and favorable human half-life.,Wang JL, Limburg D, Graneto MJ, Springer J, Hamper JR, Liao S, Pawlitz JL, Kurumbail RG, Maziasz T, Talley JJ, Kiefer JR, Carter J Bioorg Med Chem Lett. 2010 Jul 24. PMID:20709553<ref>PMID:20709553</ref>
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[[3ntg]] is a 4 chain structure with sequence from [http://en.wikipedia.org/wiki/Mus_musculus Mus musculus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3NTG OCA].
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From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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</div>
==See Also==
==See Also==
*[[Cyclooxygenase|Cyclooxygenase]]
*[[Cyclooxygenase|Cyclooxygenase]]
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== References ==
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==Reference==
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<references/>
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<ref group="xtra">PMID:020709553</ref><references group="xtra"/>
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__TOC__
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</StructureSection>
[[Category: Mus musculus]]
[[Category: Mus musculus]]
[[Category: Prostaglandin-endoperoxide synthase]]
[[Category: Prostaglandin-endoperoxide synthase]]
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[[Category: Carter, J C.]]
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[[Category: Carter, J C]]
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[[Category: Graneto, M J.]]
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[[Category: Graneto, M J]]
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[[Category: Kiefer, J R.]]
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[[Category: Kiefer, J R]]
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[[Category: Limburg, D.]]
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[[Category: Limburg, D]]
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[[Category: Talley, J J.]]
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[[Category: Talley, J J]]
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[[Category: Wang, J L.]]
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[[Category: Wang, J L]]
[[Category: Cox-2]]
[[Category: Cox-2]]
[[Category: Cox2]]
[[Category: Cox2]]

Revision as of 08:29, 18 December 2014

Crystal structure of COX-2 with selective compound 23d-(R)

3ntg, resolution 2.19Å

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